3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid

C15H18N2O4 — CID 77073023

IUPAC3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)c1cccc(C=CC(=O)O)c1C
InChIInChI=1S/C15H18N2O4/c1-9-11(7-8-13(18)19)5-4-6-12(9)15(21)17-10(2)14(20)16-3/h4-8,10H,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyQVRHUJDMDFYXMI-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.96
Rot. Bonds5

About 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid

3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77073023) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
PubChem CID77073023
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)c1cccc(C=CC(=O)O)c1C
InChIInChI=1S/C15H18N2O4/c1-9-11(7-8-13(18)19)5-4-6-12(9)15(21)17-10(2)14(20)16-3/h4-8,10H,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyQVRHUJDMDFYXMI-UHFFFAOYSA-N
XLogP0.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 77073085
3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 76907046
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
2,6-dihydroxy-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103890339
3-[2-methyl-3-(oxan-4-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073069
3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073019
2-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 61073257
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 112614255

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid (CID 77073023) is 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid is CNC(=O)C(C)NC(=O)c1cccc(C=CC(=O)O)c1C.
What is the InChIKey of 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is QVRHUJDMDFYXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9-11(7-8-13(18)19)5-4-6-12(9)15(21)17-10(2)14(20)16-3/h4-8,10H,1-3H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77073023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).